USER MOD reduce.3.24.130724 H: found=0, std=0, add=331, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 331 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD NoAdj-H: A 39 HIS HD1 : A 39 HIS ND1 : A 101 ZNZN :(H bumps) USER MOD Set 1.1: A 22 LYS NZ :NH3+ -158:sc= -0.63! (180deg=-2.8!) USER MOD Set 1.2: A 44 SER OG : rot 80:sc= 0.815 USER MOD Single : A 1 ASN : amide:sc= -0.392 X(o=-0.39,f=-0.77!) USER MOD Single : A 1 ASN N :NH3+ 140:sc= 0.117 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= -0.0433 K(o=-0.043,f=-1.8!) USER MOD Single : A 5 GLN : amide:sc= -0.997 X(o=-1,f=-0.51) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN :FLIP amide:sc= -1.25 F(o=-2.6,f=-1.2) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 131:sc= -0.142 (180deg=-0.676) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 ASN : amide:sc= -0.163 X(o=-0.16,f=-0.52) USER MOD Single : A 40 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -15.547 -20.585 -20.659 1.00 0.00 N ATOM 2 CA ASN A 1 -14.197 -20.266 -20.210 1.00 0.00 C ATOM 3 C ASN A 1 -14.016 -18.755 -20.173 1.00 0.00 C ATOM 4 O ASN A 1 -14.700 -18.051 -20.900 1.00 0.00 O ATOM 5 CB ASN A 1 -13.130 -20.950 -21.120 1.00 0.00 C ATOM 6 CG ASN A 1 -13.208 -20.604 -22.620 1.00 0.00 C ATOM 7 OD1 ASN A 1 -13.599 -19.507 -23.017 1.00 0.00 O ATOM 8 ND2 ASN A 1 -12.832 -21.544 -23.455 1.00 0.00 N ATOM 0 H1 ASN A 1 -15.515 -21.403 -21.300 1.00 0.00 H new ATOM 0 H2 ASN A 1 -16.142 -20.813 -19.837 1.00 0.00 H new ATOM 0 H3 ASN A 1 -15.948 -19.767 -21.161 1.00 0.00 H new ATOM 0 HA ASN A 1 -14.054 -20.656 -19.202 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -12.140 -20.678 -20.755 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -13.225 -22.030 -21.010 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -12.860 -21.374 -24.460 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -12.512 -22.445 -23.099 1.00 0.00 H new ATOM 17 N PRO A 2 -13.158 -18.219 -19.271 1.00 0.00 N ATOM 18 CA PRO A 2 -12.866 -16.777 -19.237 1.00 0.00 C ATOM 19 C PRO A 2 -12.058 -16.393 -20.466 1.00 0.00 C ATOM 20 O PRO A 2 -12.290 -15.368 -21.104 1.00 0.00 O ATOM 21 CB PRO A 2 -11.998 -16.610 -17.977 1.00 0.00 C ATOM 22 CG PRO A 2 -12.173 -17.869 -17.203 1.00 0.00 C ATOM 23 CD PRO A 2 -12.451 -18.945 -18.205 1.00 0.00 C ATOM 0 HA PRO A 2 -13.763 -16.158 -19.224 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -10.952 -16.453 -18.239 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -12.314 -15.744 -17.395 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -11.277 -18.098 -16.626 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -12.995 -17.777 -16.493 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -11.533 -19.406 -18.569 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -13.063 -19.743 -17.784 1.00 0.00 H new ATOM 31 N ASN A 3 -11.126 -17.245 -20.777 1.00 0.00 N ATOM 32 CA ASN A 3 -10.265 -17.150 -21.922 1.00 0.00 C ATOM 33 C ASN A 3 -10.101 -18.567 -22.358 1.00 0.00 C ATOM 34 O ASN A 3 -10.279 -19.465 -21.525 1.00 0.00 O ATOM 35 CB ASN A 3 -8.864 -16.596 -21.553 1.00 0.00 C ATOM 36 CG ASN A 3 -8.865 -15.209 -20.937 1.00 0.00 C ATOM 37 OD1 ASN A 3 -8.972 -15.064 -19.718 1.00 0.00 O ATOM 38 ND2 ASN A 3 -8.718 -14.194 -21.748 1.00 0.00 N ATOM 0 H ASN A 3 -10.935 -18.070 -20.209 1.00 0.00 H new ATOM 0 HA ASN A 3 -10.684 -16.482 -22.675 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -8.389 -17.286 -20.856 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -8.249 -16.577 -22.453 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -8.689 -13.244 -21.377 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -8.632 -14.352 -22.752 1.00 0.00 H new ATOM 45 N ALA A 4 -9.798 -18.807 -23.607 1.00 0.00 N ATOM 46 CA ALA A 4 -9.578 -20.169 -24.058 1.00 0.00 C ATOM 47 C ALA A 4 -8.287 -20.675 -23.438 1.00 0.00 C ATOM 48 O ALA A 4 -8.187 -21.829 -23.004 1.00 0.00 O ATOM 49 CB ALA A 4 -9.530 -20.235 -25.569 1.00 0.00 C ATOM 0 H ALA A 4 -9.697 -18.092 -24.327 1.00 0.00 H new ATOM 0 HA ALA A 4 -10.405 -20.805 -23.741 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -9.364 -21.266 -25.883 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -10.475 -19.878 -25.979 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -8.716 -19.609 -25.935 1.00 0.00 H new ATOM 55 N GLN A 5 -7.317 -19.793 -23.374 1.00 0.00 N ATOM 56 CA GLN A 5 -6.087 -20.050 -22.694 1.00 0.00 C ATOM 57 C GLN A 5 -5.726 -18.828 -21.875 1.00 0.00 C ATOM 58 O GLN A 5 -5.422 -17.775 -22.419 1.00 0.00 O ATOM 59 CB GLN A 5 -4.965 -20.480 -23.670 1.00 0.00 C ATOM 60 CG GLN A 5 -4.644 -19.488 -24.787 1.00 0.00 C ATOM 61 CD GLN A 5 -3.642 -20.021 -25.804 1.00 0.00 C ATOM 62 OE1 GLN A 5 -2.858 -19.259 -26.368 1.00 0.00 O ATOM 63 NE2 GLN A 5 -3.686 -21.299 -26.086 1.00 0.00 N ATOM 0 H GLN A 5 -7.369 -18.868 -23.801 1.00 0.00 H new ATOM 0 HA GLN A 5 -6.209 -20.897 -22.018 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -4.056 -20.658 -23.095 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -5.247 -21.431 -24.123 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -5.567 -19.223 -25.303 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -4.250 -18.572 -24.347 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -4.347 -21.906 -25.601 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -3.059 -21.688 -26.790 1.00 0.00 H new ATOM 72 N LEU A 6 -5.849 -18.937 -20.572 1.00 0.00 N ATOM 73 CA LEU A 6 -5.542 -17.817 -19.696 1.00 0.00 C ATOM 74 C LEU A 6 -4.047 -17.647 -19.623 1.00 0.00 C ATOM 75 O LEU A 6 -3.337 -18.545 -19.159 1.00 0.00 O ATOM 76 CB LEU A 6 -6.128 -17.988 -18.270 1.00 0.00 C ATOM 77 CG LEU A 6 -7.664 -17.989 -18.106 1.00 0.00 C ATOM 78 CD1 LEU A 6 -8.309 -19.240 -18.691 1.00 0.00 C ATOM 79 CD2 LEU A 6 -8.037 -17.828 -16.640 1.00 0.00 C ATOM 0 H LEU A 6 -6.157 -19.783 -20.092 1.00 0.00 H new ATOM 0 HA LEU A 6 -6.010 -16.928 -20.119 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -5.750 -18.927 -17.865 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -5.727 -17.188 -17.648 1.00 0.00 H new ATOM 0 HG LEU A 6 -8.051 -17.140 -18.669 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -9.389 -19.192 -18.550 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -8.084 -19.301 -19.756 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -7.916 -20.122 -18.186 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -9.122 -17.830 -16.538 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -7.617 -18.653 -16.065 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -7.639 -16.885 -16.265 1.00 0.00 H new ATOM 91 N ILE A 7 -3.563 -16.532 -20.113 1.00 0.00 N ATOM 92 CA ILE A 7 -2.154 -16.290 -20.141 1.00 0.00 C ATOM 93 C ILE A 7 -1.810 -15.013 -19.403 1.00 0.00 C ATOM 94 O ILE A 7 -2.039 -13.913 -19.902 1.00 0.00 O ATOM 95 CB ILE A 7 -1.599 -16.201 -21.598 1.00 0.00 C ATOM 96 CG1 ILE A 7 -1.937 -17.473 -22.394 1.00 0.00 C ATOM 97 CG2 ILE A 7 -0.082 -15.975 -21.581 1.00 0.00 C ATOM 98 CD1 ILE A 7 -1.461 -17.448 -23.833 1.00 0.00 C ATOM 0 H ILE A 7 -4.133 -15.779 -20.498 1.00 0.00 H new ATOM 0 HA ILE A 7 -1.685 -17.140 -19.645 1.00 0.00 H new ATOM 0 HB ILE A 7 -2.076 -15.353 -22.089 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -1.493 -18.332 -21.891 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -3.017 -17.620 -22.382 1.00 0.00 H new ATOM 0 HG21 ILE A 7 0.288 -15.915 -22.604 1.00 0.00 H new ATOM 0 HG22 ILE A 7 0.141 -15.044 -21.059 1.00 0.00 H new ATOM 0 HG23 ILE A 7 0.404 -16.805 -21.067 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -1.739 -18.381 -24.324 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -1.924 -16.611 -24.355 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -0.377 -17.335 -23.856 1.00 0.00 H new ATOM 110 N GLU A 8 -1.327 -15.163 -18.214 1.00 0.00 N ATOM 111 CA GLU A 8 -0.758 -14.068 -17.488 1.00 0.00 C ATOM 112 C GLU A 8 0.722 -14.194 -17.692 1.00 0.00 C ATOM 113 O GLU A 8 1.273 -15.274 -17.483 1.00 0.00 O ATOM 114 CB GLU A 8 -1.102 -14.148 -15.995 1.00 0.00 C ATOM 115 CG GLU A 8 -2.563 -13.882 -15.670 1.00 0.00 C ATOM 116 CD GLU A 8 -2.956 -12.451 -15.947 1.00 0.00 C ATOM 117 OE1 GLU A 8 -2.741 -11.583 -15.069 1.00 0.00 O ATOM 118 OE2 GLU A 8 -3.472 -12.153 -17.051 1.00 0.00 O ATOM 0 H GLU A 8 -1.314 -16.052 -17.713 1.00 0.00 H new ATOM 0 HA GLU A 8 -1.146 -13.112 -17.838 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -0.835 -15.138 -15.626 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -0.486 -13.430 -15.454 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -3.192 -14.550 -16.258 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -2.748 -14.111 -14.621 1.00 0.00 H new ATOM 125 N ASP A 9 1.363 -13.155 -18.138 1.00 0.00 N ATOM 126 CA ASP A 9 2.775 -13.252 -18.430 1.00 0.00 C ATOM 127 C ASP A 9 3.580 -13.165 -17.153 1.00 0.00 C ATOM 128 O ASP A 9 3.499 -12.160 -16.430 1.00 0.00 O ATOM 129 CB ASP A 9 3.230 -12.198 -19.438 1.00 0.00 C ATOM 130 CG ASP A 9 4.703 -12.334 -19.768 1.00 0.00 C ATOM 131 OD1 ASP A 9 5.091 -13.335 -20.411 1.00 0.00 O ATOM 132 OD2 ASP A 9 5.502 -11.457 -19.382 1.00 0.00 O ATOM 0 H ASP A 9 0.945 -12.240 -18.308 1.00 0.00 H new ATOM 0 HA ASP A 9 2.950 -14.224 -18.891 1.00 0.00 H new ATOM 0 HB2 ASP A 9 2.643 -12.291 -20.352 1.00 0.00 H new ATOM 0 HB3 ASP A 9 3.038 -11.203 -19.036 1.00 0.00 H new ATOM 137 N PRO A 10 4.330 -14.224 -16.826 1.00 0.00 N ATOM 138 CA PRO A 10 5.121 -14.267 -15.617 1.00 0.00 C ATOM 139 C PRO A 10 6.300 -13.318 -15.703 1.00 0.00 C ATOM 140 O PRO A 10 7.005 -13.273 -16.712 1.00 0.00 O ATOM 141 CB PRO A 10 5.597 -15.720 -15.542 1.00 0.00 C ATOM 142 CG PRO A 10 5.590 -16.205 -16.949 1.00 0.00 C ATOM 143 CD PRO A 10 4.485 -15.459 -17.638 1.00 0.00 C ATOM 0 HA PRO A 10 4.556 -13.961 -14.736 1.00 0.00 H new ATOM 0 HB2 PRO A 10 6.595 -15.786 -15.108 1.00 0.00 H new ATOM 0 HB3 PRO A 10 4.936 -16.319 -14.915 1.00 0.00 H new ATOM 0 HG2 PRO A 10 6.549 -16.016 -17.432 1.00 0.00 H new ATOM 0 HG3 PRO A 10 5.419 -17.281 -16.990 1.00 0.00 H new ATOM 0 HD2 PRO A 10 4.742 -15.228 -18.672 1.00 0.00 H new ATOM 0 HD3 PRO A 10 3.564 -16.041 -17.661 1.00 0.00 H new ATOM 151 N LEU A 11 6.494 -12.552 -14.680 1.00 0.00 N ATOM 152 CA LEU A 11 7.584 -11.631 -14.638 1.00 0.00 C ATOM 153 C LEU A 11 8.761 -12.317 -13.971 1.00 0.00 C ATOM 154 O LEU A 11 8.615 -12.862 -12.868 1.00 0.00 O ATOM 155 CB LEU A 11 7.175 -10.371 -13.861 1.00 0.00 C ATOM 156 CG LEU A 11 8.194 -9.225 -13.809 1.00 0.00 C ATOM 157 CD1 LEU A 11 8.464 -8.677 -15.196 1.00 0.00 C ATOM 158 CD2 LEU A 11 7.710 -8.120 -12.885 1.00 0.00 C ATOM 0 H LEU A 11 5.902 -12.546 -13.849 1.00 0.00 H new ATOM 0 HA LEU A 11 7.863 -11.326 -15.647 1.00 0.00 H new ATOM 0 HB2 LEU A 11 6.254 -9.986 -14.299 1.00 0.00 H new ATOM 0 HB3 LEU A 11 6.942 -10.665 -12.837 1.00 0.00 H new ATOM 0 HG LEU A 11 9.129 -9.622 -13.413 1.00 0.00 H new ATOM 0 HD11 LEU A 11 9.189 -7.866 -15.132 1.00 0.00 H new ATOM 0 HD12 LEU A 11 8.861 -9.470 -15.830 1.00 0.00 H new ATOM 0 HD13 LEU A 11 7.536 -8.300 -15.625 1.00 0.00 H new ATOM 0 HD21 LEU A 11 8.446 -7.317 -12.862 1.00 0.00 H new ATOM 0 HD22 LEU A 11 6.760 -7.731 -13.250 1.00 0.00 H new ATOM 0 HD23 LEU A 11 7.576 -8.519 -11.879 1.00 0.00 H new ATOM 170 N ASP A 12 9.894 -12.359 -14.661 1.00 0.00 N ATOM 171 CA ASP A 12 11.121 -12.947 -14.101 1.00 0.00 C ATOM 172 C ASP A 12 11.552 -12.196 -12.868 1.00 0.00 C ATOM 173 O ASP A 12 11.964 -12.799 -11.868 1.00 0.00 O ATOM 174 CB ASP A 12 12.255 -12.977 -15.131 1.00 0.00 C ATOM 175 CG ASP A 12 13.590 -13.342 -14.513 1.00 0.00 C ATOM 176 OD1 ASP A 12 13.794 -14.503 -14.137 1.00 0.00 O ATOM 177 OD2 ASP A 12 14.454 -12.446 -14.376 1.00 0.00 O ATOM 0 H ASP A 12 9.996 -11.995 -15.608 1.00 0.00 H new ATOM 0 HA ASP A 12 10.896 -13.977 -13.826 1.00 0.00 H new ATOM 0 HB2 ASP A 12 12.012 -13.696 -15.914 1.00 0.00 H new ATOM 0 HB3 ASP A 12 12.334 -12.000 -15.608 1.00 0.00 H new ATOM 182 N LYS A 13 11.445 -10.882 -12.933 1.00 0.00 N ATOM 183 CA LYS A 13 11.730 -10.040 -11.794 1.00 0.00 C ATOM 184 C LYS A 13 10.727 -10.334 -10.734 1.00 0.00 C ATOM 185 O LYS A 13 9.518 -10.405 -11.000 1.00 0.00 O ATOM 186 CB LYS A 13 11.633 -8.559 -12.146 1.00 0.00 C ATOM 187 CG LYS A 13 12.013 -7.631 -10.996 1.00 0.00 C ATOM 188 CD LYS A 13 11.760 -6.175 -11.322 1.00 0.00 C ATOM 189 CE LYS A 13 12.032 -5.311 -10.104 1.00 0.00 C ATOM 190 NZ LYS A 13 11.829 -3.873 -10.363 1.00 0.00 N ATOM 0 H LYS A 13 11.160 -10.375 -13.771 1.00 0.00 H new ATOM 0 HA LYS A 13 12.747 -10.247 -11.460 1.00 0.00 H new ATOM 0 HB2 LYS A 13 12.282 -8.353 -12.997 1.00 0.00 H new ATOM 0 HB3 LYS A 13 10.614 -8.335 -12.461 1.00 0.00 H new ATOM 0 HG2 LYS A 13 11.444 -7.906 -10.108 1.00 0.00 H new ATOM 0 HG3 LYS A 13 13.067 -7.769 -10.755 1.00 0.00 H new ATOM 0 HD2 LYS A 13 12.399 -5.863 -12.148 1.00 0.00 H new ATOM 0 HD3 LYS A 13 10.729 -6.042 -11.649 1.00 0.00 H new ATOM 0 HE2 LYS A 13 11.379 -5.624 -9.290 1.00 0.00 H new ATOM 0 HE3 LYS A 13 13.057 -5.474 -9.771 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 12.029 -3.333 -9.497 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 12.470 -3.563 -11.121 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 10.844 -3.708 -10.654 1.00 0.00 H new ATOM 204 N PRO A 14 11.178 -10.546 -9.539 1.00 0.00 N ATOM 205 CA PRO A 14 10.290 -10.768 -8.482 1.00 0.00 C ATOM 206 C PRO A 14 9.803 -9.440 -7.907 1.00 0.00 C ATOM 207 O PRO A 14 10.590 -8.548 -7.547 1.00 0.00 O ATOM 208 CB PRO A 14 11.161 -11.542 -7.514 1.00 0.00 C ATOM 209 CG PRO A 14 12.508 -10.952 -7.674 1.00 0.00 C ATOM 210 CD PRO A 14 12.604 -10.609 -9.120 1.00 0.00 C ATOM 0 HA PRO A 14 9.376 -11.299 -8.748 1.00 0.00 H new ATOM 0 HB2 PRO A 14 10.803 -11.441 -6.490 1.00 0.00 H new ATOM 0 HB3 PRO A 14 11.164 -12.607 -7.747 1.00 0.00 H new ATOM 0 HG2 PRO A 14 12.629 -10.067 -7.049 1.00 0.00 H new ATOM 0 HG3 PRO A 14 13.286 -11.657 -7.382 1.00 0.00 H new ATOM 0 HD2 PRO A 14 13.114 -9.659 -9.277 1.00 0.00 H new ATOM 0 HD3 PRO A 14 13.157 -11.364 -9.679 1.00 0.00 H new ATOM 218 N ILE A 15 8.520 -9.305 -7.852 1.00 0.00 N ATOM 219 CA ILE A 15 7.910 -8.148 -7.266 1.00 0.00 C ATOM 220 C ILE A 15 6.952 -8.576 -6.200 1.00 0.00 C ATOM 221 O ILE A 15 6.306 -9.642 -6.309 1.00 0.00 O ATOM 222 CB ILE A 15 7.206 -7.224 -8.305 1.00 0.00 C ATOM 223 CG1 ILE A 15 6.110 -7.981 -9.084 1.00 0.00 C ATOM 224 CG2 ILE A 15 8.227 -6.599 -9.256 1.00 0.00 C ATOM 225 CD1 ILE A 15 5.317 -7.109 -10.038 1.00 0.00 C ATOM 0 H ILE A 15 7.859 -9.993 -8.212 1.00 0.00 H new ATOM 0 HA ILE A 15 8.709 -7.548 -6.831 1.00 0.00 H new ATOM 0 HB ILE A 15 6.718 -6.419 -7.756 1.00 0.00 H new ATOM 0 HG12 ILE A 15 6.573 -8.791 -9.648 1.00 0.00 H new ATOM 0 HG13 ILE A 15 5.424 -8.440 -8.372 1.00 0.00 H new ATOM 0 HG21 ILE A 15 7.713 -5.958 -9.972 1.00 0.00 H new ATOM 0 HG22 ILE A 15 8.940 -6.005 -8.685 1.00 0.00 H new ATOM 0 HG23 ILE A 15 8.757 -7.388 -9.790 1.00 0.00 H new ATOM 0 HD11 ILE A 15 4.567 -7.715 -10.547 1.00 0.00 H new ATOM 0 HD12 ILE A 15 4.823 -6.314 -9.479 1.00 0.00 H new ATOM 0 HD13 ILE A 15 5.990 -6.670 -10.775 1.00 0.00 H new ATOM 237 N GLN A 16 6.885 -7.796 -5.167 1.00 0.00 N ATOM 238 CA GLN A 16 6.090 -8.121 -4.029 1.00 0.00 C ATOM 239 C GLN A 16 5.132 -6.977 -3.836 1.00 0.00 C ATOM 240 O GLN A 16 5.515 -5.906 -3.338 1.00 0.00 O ATOM 241 CB GLN A 16 6.991 -8.239 -2.774 1.00 0.00 C ATOM 242 CG GLN A 16 8.310 -9.036 -2.944 1.00 0.00 C ATOM 243 CD GLN A 16 9.362 -8.313 -3.777 1.00 0.00 C ATOM 244 OE1 GLN A 16 9.379 -7.003 -3.701 1.00 0.00 O flip ATOM 245 NE2 GLN A 16 10.168 -8.940 -4.463 1.00 0.00 N flip ATOM 0 H GLN A 16 7.385 -6.910 -5.091 1.00 0.00 H new ATOM 0 HA GLN A 16 5.569 -9.067 -4.174 1.00 0.00 H new ATOM 0 HB2 GLN A 16 7.241 -7.233 -2.437 1.00 0.00 H new ATOM 0 HB3 GLN A 16 6.410 -8.706 -1.979 1.00 0.00 H new ATOM 0 HG2 GLN A 16 8.724 -9.250 -1.959 1.00 0.00 H new ATOM 0 HG3 GLN A 16 8.086 -9.995 -3.411 1.00 0.00 H new ATOM 0 HE21 GLN A 16 10.124 -9.958 -4.498 1.00 0.00 H new ATOM 0 HE22 GLN A 16 10.880 -8.441 -4.997 1.00 0.00 H new ATOM 254 N TYR A 17 3.895 -7.222 -4.138 1.00 0.00 N ATOM 255 CA TYR A 17 2.894 -6.187 -4.189 1.00 0.00 C ATOM 256 C TYR A 17 1.626 -6.631 -3.527 1.00 0.00 C ATOM 257 O TYR A 17 1.170 -7.750 -3.728 1.00 0.00 O ATOM 258 CB TYR A 17 2.600 -5.805 -5.652 1.00 0.00 C ATOM 259 CG TYR A 17 3.561 -4.807 -6.298 1.00 0.00 C ATOM 260 CD1 TYR A 17 4.903 -5.097 -6.550 1.00 0.00 C ATOM 261 CD2 TYR A 17 3.093 -3.572 -6.690 1.00 0.00 C ATOM 262 CE1 TYR A 17 5.721 -4.167 -7.165 1.00 0.00 C ATOM 263 CE2 TYR A 17 3.907 -2.649 -7.293 1.00 0.00 C ATOM 264 CZ TYR A 17 5.212 -2.950 -7.530 1.00 0.00 C ATOM 265 OH TYR A 17 6.020 -2.025 -8.149 1.00 0.00 O ATOM 0 H TYR A 17 3.542 -8.153 -4.359 1.00 0.00 H new ATOM 0 HA TYR A 17 3.282 -5.320 -3.655 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.600 -6.716 -6.250 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.593 -5.391 -5.702 1.00 0.00 H new ATOM 0 HD1 TYR A 17 5.306 -6.057 -6.262 1.00 0.00 H new ATOM 0 HD2 TYR A 17 2.056 -3.324 -6.517 1.00 0.00 H new ATOM 0 HE1 TYR A 17 6.758 -4.400 -7.357 1.00 0.00 H new ATOM 0 HE2 TYR A 17 3.513 -1.685 -7.579 1.00 0.00 H new ATOM 0 HH TYR A 17 5.502 -1.216 -8.342 1.00 0.00 H new ATOM 275 N ARG A 18 1.062 -5.762 -2.756 1.00 0.00 N ATOM 276 CA ARG A 18 -0.179 -6.024 -2.086 1.00 0.00 C ATOM 277 C ARG A 18 -1.090 -4.838 -2.313 1.00 0.00 C ATOM 278 O ARG A 18 -0.602 -3.704 -2.461 1.00 0.00 O ATOM 279 CB ARG A 18 0.049 -6.269 -0.586 1.00 0.00 C ATOM 280 CG ARG A 18 0.607 -5.085 0.193 1.00 0.00 C ATOM 281 CD ARG A 18 0.761 -5.437 1.662 1.00 0.00 C ATOM 282 NE ARG A 18 -0.504 -5.927 2.233 1.00 0.00 N ATOM 283 CZ ARG A 18 -0.644 -6.510 3.428 1.00 0.00 C ATOM 284 NH1 ARG A 18 0.379 -6.601 4.253 1.00 0.00 N ATOM 285 NH2 ARG A 18 -1.823 -7.002 3.781 1.00 0.00 N ATOM 0 H ARG A 18 1.450 -4.838 -2.568 1.00 0.00 H new ATOM 0 HA ARG A 18 -0.639 -6.927 -2.487 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -0.899 -6.564 -0.135 1.00 0.00 H new ATOM 0 HB3 ARG A 18 0.732 -7.111 -0.473 1.00 0.00 H new ATOM 0 HG2 ARG A 18 1.573 -4.794 -0.220 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -0.057 -4.227 0.087 1.00 0.00 H new ATOM 0 HD2 ARG A 18 1.532 -6.199 1.776 1.00 0.00 H new ATOM 0 HD3 ARG A 18 1.095 -4.559 2.215 1.00 0.00 H new ATOM 0 HE ARG A 18 -1.346 -5.812 1.669 1.00 0.00 H new ATOM 0 HH11 ARG A 18 1.288 -6.225 3.982 1.00 0.00 H new ATOM 0 HH12 ARG A 18 0.262 -7.048 5.163 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -2.616 -6.934 3.143 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -1.938 -7.448 4.691 1.00 0.00 H new ATOM 299 N VAL A 19 -2.378 -5.071 -2.394 1.00 0.00 N ATOM 300 CA VAL A 19 -3.296 -3.981 -2.631 1.00 0.00 C ATOM 301 C VAL A 19 -3.813 -3.394 -1.335 1.00 0.00 C ATOM 302 O VAL A 19 -3.953 -4.093 -0.320 1.00 0.00 O ATOM 303 CB VAL A 19 -4.504 -4.349 -3.563 1.00 0.00 C ATOM 304 CG1 VAL A 19 -4.040 -4.882 -4.902 1.00 0.00 C ATOM 305 CG2 VAL A 19 -5.480 -5.316 -2.904 1.00 0.00 C ATOM 0 H VAL A 19 -2.810 -5.990 -2.301 1.00 0.00 H new ATOM 0 HA VAL A 19 -2.705 -3.234 -3.161 1.00 0.00 H new ATOM 0 HB VAL A 19 -5.043 -3.418 -3.739 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -4.907 -5.125 -5.517 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -3.438 -4.126 -5.406 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -3.441 -5.780 -4.749 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -6.295 -5.536 -3.593 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -4.961 -6.240 -2.650 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -5.883 -4.865 -1.997 1.00 0.00 H new ATOM 315 N CYS A 20 -4.014 -2.110 -1.354 1.00 0.00 N ATOM 316 CA CYS A 20 -4.655 -1.414 -0.271 1.00 0.00 C ATOM 317 C CYS A 20 -6.155 -1.504 -0.508 1.00 0.00 C ATOM 318 O CYS A 20 -6.580 -1.421 -1.651 1.00 0.00 O ATOM 319 CB CYS A 20 -4.210 0.056 -0.242 1.00 0.00 C ATOM 320 SG CYS A 20 -5.064 1.052 1.029 1.00 0.00 S ATOM 0 H CYS A 20 -3.736 -1.507 -2.128 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.385 -1.859 0.687 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.135 0.098 -0.064 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.389 0.501 -1.221 1.00 0.00 H new ATOM 325 N GLU A 21 -6.945 -1.661 0.543 1.00 0.00 N ATOM 326 CA GLU A 21 -8.388 -1.825 0.406 1.00 0.00 C ATOM 327 C GLU A 21 -9.047 -0.607 -0.248 1.00 0.00 C ATOM 328 O GLU A 21 -9.530 -0.691 -1.374 1.00 0.00 O ATOM 329 CB GLU A 21 -9.040 -2.135 1.771 1.00 0.00 C ATOM 330 CG GLU A 21 -10.553 -2.309 1.728 1.00 0.00 C ATOM 331 CD GLU A 21 -10.992 -3.422 0.821 1.00 0.00 C ATOM 332 OE1 GLU A 21 -11.211 -3.181 -0.381 1.00 0.00 O ATOM 333 OE2 GLU A 21 -11.136 -4.570 1.295 1.00 0.00 O ATOM 0 H GLU A 21 -6.611 -1.679 1.506 1.00 0.00 H new ATOM 0 HA GLU A 21 -8.552 -2.675 -0.256 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -8.594 -3.045 2.173 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -8.800 -1.329 2.465 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -10.919 -2.504 2.736 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -11.011 -1.377 1.397 1.00 0.00 H new ATOM 340 N LYS A 22 -9.019 0.521 0.428 1.00 0.00 N ATOM 341 CA LYS A 22 -9.723 1.707 -0.055 1.00 0.00 C ATOM 342 C LYS A 22 -9.144 2.293 -1.331 1.00 0.00 C ATOM 343 O LYS A 22 -9.880 2.742 -2.199 1.00 0.00 O ATOM 344 CB LYS A 22 -9.831 2.781 1.022 1.00 0.00 C ATOM 345 CG LYS A 22 -8.525 3.233 1.644 1.00 0.00 C ATOM 346 CD LYS A 22 -8.698 4.416 2.615 1.00 0.00 C ATOM 347 CE LYS A 22 -9.671 4.138 3.783 1.00 0.00 C ATOM 348 NZ LYS A 22 -11.112 4.209 3.389 1.00 0.00 N ATOM 0 H LYS A 22 -8.522 0.650 1.309 1.00 0.00 H new ATOM 0 HA LYS A 22 -10.724 1.355 -0.304 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -10.325 3.651 0.591 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -10.478 2.408 1.816 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -8.074 2.396 2.177 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -7.832 3.518 0.853 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -7.723 4.682 3.024 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -9.056 5.281 2.056 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -9.463 3.149 4.192 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -9.485 4.858 4.580 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -11.694 4.387 4.232 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -11.247 4.981 2.706 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -11.398 3.308 2.954 1.00 0.00 H new ATOM 362 N CYS A 23 -7.851 2.278 -1.457 1.00 0.00 N ATOM 363 CA CYS A 23 -7.227 2.897 -2.605 1.00 0.00 C ATOM 364 C CYS A 23 -7.148 1.924 -3.791 1.00 0.00 C ATOM 365 O CYS A 23 -7.030 2.345 -4.931 1.00 0.00 O ATOM 366 CB CYS A 23 -5.841 3.406 -2.220 1.00 0.00 C ATOM 367 SG CYS A 23 -5.819 4.408 -0.676 1.00 0.00 S ATOM 0 H CYS A 23 -7.207 1.851 -0.791 1.00 0.00 H new ATOM 0 HA CYS A 23 -7.839 3.741 -2.923 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -5.172 2.554 -2.098 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -5.445 4.008 -3.038 1.00 0.00 H new ATOM 372 N GLY A 24 -7.208 0.614 -3.502 1.00 0.00 N ATOM 373 CA GLY A 24 -7.113 -0.426 -4.542 1.00 0.00 C ATOM 374 C GLY A 24 -5.767 -0.435 -5.234 1.00 0.00 C ATOM 375 O GLY A 24 -5.607 -1.021 -6.298 1.00 0.00 O ATOM 0 H GLY A 24 -7.322 0.249 -2.556 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -7.293 -1.402 -4.092 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -7.897 -0.267 -5.282 1.00 0.00 H new ATOM 379 N LYS A 25 -4.801 0.198 -4.613 1.00 0.00 N ATOM 380 CA LYS A 25 -3.470 0.318 -5.162 1.00 0.00 C ATOM 381 C LYS A 25 -2.626 -0.863 -4.783 1.00 0.00 C ATOM 382 O LYS A 25 -2.499 -1.158 -3.591 1.00 0.00 O ATOM 383 CB LYS A 25 -2.778 1.576 -4.639 1.00 0.00 C ATOM 384 CG LYS A 25 -3.313 2.893 -5.162 1.00 0.00 C ATOM 385 CD LYS A 25 -3.110 3.018 -6.659 1.00 0.00 C ATOM 386 CE LYS A 25 -3.355 4.440 -7.129 1.00 0.00 C ATOM 387 NZ LYS A 25 -2.408 5.395 -6.503 1.00 0.00 N ATOM 0 H LYS A 25 -4.917 0.648 -3.705 1.00 0.00 H new ATOM 0 HA LYS A 25 -3.575 0.370 -6.246 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -2.852 1.582 -3.552 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -1.718 1.513 -4.886 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -4.375 2.974 -4.929 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -2.812 3.718 -4.655 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -2.095 2.717 -6.917 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -3.786 2.339 -7.178 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -3.256 4.487 -8.213 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -4.378 4.732 -6.889 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -1.988 5.999 -7.238 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -2.916 5.988 -5.816 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -1.655 4.868 -6.016 1.00 0.00 H new ATOM 401 N PRO A 26 -2.068 -1.577 -5.762 1.00 0.00 N ATOM 402 CA PRO A 26 -1.103 -2.603 -5.494 1.00 0.00 C ATOM 403 C PRO A 26 0.272 -1.977 -5.415 1.00 0.00 C ATOM 404 O PRO A 26 0.777 -1.434 -6.402 1.00 0.00 O ATOM 405 CB PRO A 26 -1.185 -3.538 -6.711 1.00 0.00 C ATOM 406 CG PRO A 26 -1.953 -2.792 -7.772 1.00 0.00 C ATOM 407 CD PRO A 26 -2.339 -1.445 -7.204 1.00 0.00 C ATOM 0 HA PRO A 26 -1.287 -3.130 -4.558 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -0.189 -3.801 -7.066 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -1.687 -4.470 -6.451 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -1.345 -2.668 -8.668 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -2.841 -3.352 -8.065 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -1.752 -0.641 -7.649 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -3.388 -1.217 -7.394 1.00 0.00 H new ATOM 415 N LEU A 27 0.860 -2.018 -4.270 1.00 0.00 N ATOM 416 CA LEU A 27 2.162 -1.449 -4.097 1.00 0.00 C ATOM 417 C LEU A 27 3.031 -2.420 -3.360 1.00 0.00 C ATOM 418 O LEU A 27 2.519 -3.387 -2.766 1.00 0.00 O ATOM 419 CB LEU A 27 2.139 -0.076 -3.383 1.00 0.00 C ATOM 420 CG LEU A 27 1.693 -0.021 -1.914 1.00 0.00 C ATOM 421 CD1 LEU A 27 2.053 1.328 -1.353 1.00 0.00 C ATOM 422 CD2 LEU A 27 0.189 -0.231 -1.775 1.00 0.00 C ATOM 0 H LEU A 27 0.462 -2.441 -3.432 1.00 0.00 H new ATOM 0 HA LEU A 27 2.572 -1.260 -5.089 1.00 0.00 H new ATOM 0 HB2 LEU A 27 3.143 0.344 -3.441 1.00 0.00 H new ATOM 0 HB3 LEU A 27 1.484 0.583 -3.953 1.00 0.00 H new ATOM 0 HG LEU A 27 2.197 -0.820 -1.370 1.00 0.00 H new ATOM 0 HD11 LEU A 27 1.742 1.383 -0.310 1.00 0.00 H new ATOM 0 HD12 LEU A 27 3.131 1.473 -1.419 1.00 0.00 H new ATOM 0 HD13 LEU A 27 1.546 2.106 -1.924 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.089 -0.185 -0.722 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -0.339 0.548 -2.324 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -0.081 -1.206 -2.180 1.00 0.00 H new ATOM 434 N ALA A 28 4.318 -2.192 -3.407 1.00 0.00 N ATOM 435 CA ALA A 28 5.285 -3.048 -2.778 1.00 0.00 C ATOM 436 C ALA A 28 5.033 -3.160 -1.300 1.00 0.00 C ATOM 437 O ALA A 28 4.685 -2.171 -0.631 1.00 0.00 O ATOM 438 CB ALA A 28 6.685 -2.546 -3.036 1.00 0.00 C ATOM 0 H ALA A 28 4.728 -1.393 -3.891 1.00 0.00 H new ATOM 0 HA ALA A 28 5.184 -4.042 -3.214 1.00 0.00 H new ATOM 0 HB1 ALA A 28 7.404 -3.207 -2.552 1.00 0.00 H new ATOM 0 HB2 ALA A 28 6.873 -2.529 -4.109 1.00 0.00 H new ATOM 0 HB3 ALA A 28 6.790 -1.539 -2.633 1.00 0.00 H new ATOM 444 N LEU A 29 5.217 -4.352 -0.781 1.00 0.00 N ATOM 445 CA LEU A 29 4.997 -4.616 0.642 1.00 0.00 C ATOM 446 C LEU A 29 5.912 -3.799 1.577 1.00 0.00 C ATOM 447 O LEU A 29 5.676 -3.708 2.773 1.00 0.00 O ATOM 448 CB LEU A 29 5.015 -6.126 0.952 1.00 0.00 C ATOM 449 CG LEU A 29 6.209 -6.962 0.458 1.00 0.00 C ATOM 450 CD1 LEU A 29 7.503 -6.623 1.172 1.00 0.00 C ATOM 451 CD2 LEU A 29 5.893 -8.425 0.600 1.00 0.00 C ATOM 0 H LEU A 29 5.520 -5.165 -1.317 1.00 0.00 H new ATOM 0 HA LEU A 29 3.991 -4.257 0.861 1.00 0.00 H new ATOM 0 HB2 LEU A 29 4.953 -6.243 2.034 1.00 0.00 H new ATOM 0 HB3 LEU A 29 4.109 -6.562 0.532 1.00 0.00 H new ATOM 0 HG LEU A 29 6.366 -6.717 -0.593 1.00 0.00 H new ATOM 0 HD11 LEU A 29 8.308 -7.245 0.781 1.00 0.00 H new ATOM 0 HD12 LEU A 29 7.744 -5.572 1.009 1.00 0.00 H new ATOM 0 HD13 LEU A 29 7.388 -6.808 2.240 1.00 0.00 H new ATOM 0 HD21 LEU A 29 6.739 -9.016 0.250 1.00 0.00 H new ATOM 0 HD22 LEU A 29 5.698 -8.655 1.648 1.00 0.00 H new ATOM 0 HD23 LEU A 29 5.012 -8.666 0.006 1.00 0.00 H new ATOM 463 N THR A 30 6.937 -3.219 1.032 1.00 0.00 N ATOM 464 CA THR A 30 7.814 -2.373 1.794 1.00 0.00 C ATOM 465 C THR A 30 7.251 -0.938 1.837 1.00 0.00 C ATOM 466 O THR A 30 7.366 -0.235 2.837 1.00 0.00 O ATOM 467 CB THR A 30 9.190 -2.369 1.132 1.00 0.00 C ATOM 468 OG1 THR A 30 9.569 -3.726 0.874 1.00 0.00 O ATOM 469 CG2 THR A 30 10.228 -1.712 2.023 1.00 0.00 C ATOM 0 H THR A 30 7.192 -3.316 0.049 1.00 0.00 H new ATOM 0 HA THR A 30 7.895 -2.749 2.814 1.00 0.00 H new ATOM 0 HB THR A 30 9.138 -1.799 0.205 1.00 0.00 H new ATOM 0 HG1 THR A 30 10.451 -3.744 0.447 1.00 0.00 H new ATOM 0 HG21 THR A 30 11.197 -1.725 1.524 1.00 0.00 H new ATOM 0 HG22 THR A 30 9.936 -0.681 2.222 1.00 0.00 H new ATOM 0 HG23 THR A 30 10.298 -2.258 2.964 1.00 0.00 H new ATOM 477 N ALA A 31 6.565 -0.561 0.772 1.00 0.00 N ATOM 478 CA ALA A 31 6.064 0.788 0.600 1.00 0.00 C ATOM 479 C ALA A 31 4.729 0.981 1.308 1.00 0.00 C ATOM 480 O ALA A 31 4.273 2.130 1.517 1.00 0.00 O ATOM 481 CB ALA A 31 5.927 1.092 -0.884 1.00 0.00 C ATOM 0 H ALA A 31 6.340 -1.187 -0.001 1.00 0.00 H new ATOM 0 HA ALA A 31 6.775 1.481 1.050 1.00 0.00 H new ATOM 0 HB1 ALA A 31 5.550 2.106 -1.014 1.00 0.00 H new ATOM 0 HB2 ALA A 31 6.901 1.002 -1.365 1.00 0.00 H new ATOM 0 HB3 ALA A 31 5.232 0.386 -1.337 1.00 0.00 H new ATOM 487 N ILE A 32 4.107 -0.133 1.694 1.00 0.00 N ATOM 488 CA ILE A 32 2.804 -0.102 2.342 1.00 0.00 C ATOM 489 C ILE A 32 2.850 0.651 3.678 1.00 0.00 C ATOM 490 O ILE A 32 1.878 1.269 4.050 1.00 0.00 O ATOM 491 CB ILE A 32 2.166 -1.535 2.522 1.00 0.00 C ATOM 492 CG1 ILE A 32 0.712 -1.457 3.039 1.00 0.00 C ATOM 493 CG2 ILE A 32 2.990 -2.392 3.470 1.00 0.00 C ATOM 494 CD1 ILE A 32 -0.249 -0.726 2.118 1.00 0.00 C ATOM 0 H ILE A 32 4.490 -1.070 1.567 1.00 0.00 H new ATOM 0 HA ILE A 32 2.150 0.448 1.665 1.00 0.00 H new ATOM 0 HB ILE A 32 2.160 -1.996 1.535 1.00 0.00 H new ATOM 0 HG12 ILE A 32 0.342 -2.470 3.198 1.00 0.00 H new ATOM 0 HG13 ILE A 32 0.712 -0.961 4.010 1.00 0.00 H new ATOM 0 HG21 ILE A 32 2.524 -3.372 3.573 1.00 0.00 H new ATOM 0 HG22 ILE A 32 3.998 -2.509 3.072 1.00 0.00 H new ATOM 0 HG23 ILE A 32 3.040 -1.910 4.446 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -1.245 -0.721 2.561 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.091 0.300 1.977 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -0.284 -1.232 1.153 1.00 0.00 H new ATOM 506 N VAL A 33 4.004 0.651 4.353 1.00 0.00 N ATOM 507 CA VAL A 33 4.122 1.341 5.637 1.00 0.00 C ATOM 508 C VAL A 33 3.889 2.849 5.484 1.00 0.00 C ATOM 509 O VAL A 33 2.991 3.409 6.118 1.00 0.00 O ATOM 510 CB VAL A 33 5.463 1.036 6.393 1.00 0.00 C ATOM 511 CG1 VAL A 33 5.539 -0.429 6.763 1.00 0.00 C ATOM 512 CG2 VAL A 33 6.697 1.421 5.579 1.00 0.00 C ATOM 0 H VAL A 33 4.856 0.188 4.036 1.00 0.00 H new ATOM 0 HA VAL A 33 3.330 0.937 6.268 1.00 0.00 H new ATOM 0 HB VAL A 33 5.459 1.648 7.295 1.00 0.00 H new ATOM 0 HG11 VAL A 33 6.475 -0.624 7.287 1.00 0.00 H new ATOM 0 HG12 VAL A 33 4.701 -0.685 7.411 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.496 -1.035 5.858 1.00 0.00 H new ATOM 0 HG21 VAL A 33 7.596 1.189 6.149 1.00 0.00 H new ATOM 0 HG22 VAL A 33 6.705 0.861 4.644 1.00 0.00 H new ATOM 0 HG23 VAL A 33 6.671 2.489 5.362 1.00 0.00 H new ATOM 522 N ASP A 34 4.632 3.470 4.575 1.00 0.00 N ATOM 523 CA ASP A 34 4.512 4.898 4.306 1.00 0.00 C ATOM 524 C ASP A 34 3.169 5.202 3.732 1.00 0.00 C ATOM 525 O ASP A 34 2.520 6.184 4.115 1.00 0.00 O ATOM 526 CB ASP A 34 5.594 5.386 3.344 1.00 0.00 C ATOM 527 CG ASP A 34 6.973 5.380 3.935 1.00 0.00 C ATOM 528 OD1 ASP A 34 7.337 6.359 4.639 1.00 0.00 O ATOM 529 OD2 ASP A 34 7.731 4.428 3.686 1.00 0.00 O ATOM 0 H ASP A 34 5.334 2.998 4.004 1.00 0.00 H new ATOM 0 HA ASP A 34 4.637 5.420 5.255 1.00 0.00 H new ATOM 0 HB2 ASP A 34 5.587 4.757 2.454 1.00 0.00 H new ATOM 0 HB3 ASP A 34 5.351 6.398 3.021 1.00 0.00 H new ATOM 534 N HIS A 35 2.722 4.342 2.828 1.00 0.00 N ATOM 535 CA HIS A 35 1.425 4.523 2.228 1.00 0.00 C ATOM 536 C HIS A 35 0.333 4.495 3.288 1.00 0.00 C ATOM 537 O HIS A 35 -0.412 5.433 3.423 1.00 0.00 O ATOM 538 CB HIS A 35 1.128 3.471 1.136 1.00 0.00 C ATOM 539 CG HIS A 35 -0.289 3.540 0.602 1.00 0.00 C ATOM 540 ND1 HIS A 35 -0.637 4.167 -0.553 1.00 0.00 N ATOM 541 CD2 HIS A 35 -1.435 3.102 1.149 1.00 0.00 C ATOM 542 CE1 HIS A 35 -1.948 4.135 -0.716 1.00 0.00 C ATOM 543 NE2 HIS A 35 -2.469 3.485 0.354 1.00 0.00 N ATOM 0 H HIS A 35 3.237 3.524 2.502 1.00 0.00 H new ATOM 0 HA HIS A 35 1.436 5.501 1.747 1.00 0.00 H new ATOM 0 HB2 HIS A 35 1.826 3.608 0.310 1.00 0.00 H new ATOM 0 HB3 HIS A 35 1.307 2.476 1.543 1.00 0.00 H new ATOM 0 HD1 HIS A 35 0.020 4.600 -1.201 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.521 2.540 2.067 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -2.501 4.549 -1.546 1.00 0.00 H new ATOM 551 N LEU A 36 0.260 3.420 4.037 1.00 0.00 N ATOM 552 CA LEU A 36 -0.822 3.227 4.987 1.00 0.00 C ATOM 553 C LEU A 36 -0.778 4.317 6.058 1.00 0.00 C ATOM 554 O LEU A 36 -1.814 4.733 6.588 1.00 0.00 O ATOM 555 CB LEU A 36 -0.740 1.828 5.599 1.00 0.00 C ATOM 556 CG LEU A 36 -1.957 1.359 6.383 1.00 0.00 C ATOM 557 CD1 LEU A 36 -3.154 1.156 5.465 1.00 0.00 C ATOM 558 CD2 LEU A 36 -1.646 0.095 7.155 1.00 0.00 C ATOM 0 H LEU A 36 0.939 2.659 4.010 1.00 0.00 H new ATOM 0 HA LEU A 36 -1.778 3.307 4.470 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -0.555 1.114 4.796 1.00 0.00 H new ATOM 0 HB3 LEU A 36 0.126 1.795 6.260 1.00 0.00 H new ATOM 0 HG LEU A 36 -2.215 2.138 7.100 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -4.010 0.821 6.051 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -3.398 2.097 4.972 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -2.913 0.405 4.713 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -2.531 -0.221 7.707 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -1.351 -0.692 6.461 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -0.831 0.286 7.853 1.00 0.00 H new ATOM 570 N GLU A 37 0.414 4.805 6.322 1.00 0.00 N ATOM 571 CA GLU A 37 0.615 5.885 7.241 1.00 0.00 C ATOM 572 C GLU A 37 0.162 7.247 6.664 1.00 0.00 C ATOM 573 O GLU A 37 -0.416 8.062 7.386 1.00 0.00 O ATOM 574 CB GLU A 37 2.088 5.951 7.656 1.00 0.00 C ATOM 575 CG GLU A 37 2.432 7.095 8.586 1.00 0.00 C ATOM 576 CD GLU A 37 3.866 7.077 9.009 1.00 0.00 C ATOM 577 OE1 GLU A 37 4.728 7.632 8.294 1.00 0.00 O ATOM 578 OE2 GLU A 37 4.161 6.498 10.064 1.00 0.00 O ATOM 0 H GLU A 37 1.273 4.455 5.897 1.00 0.00 H new ATOM 0 HA GLU A 37 -0.006 5.686 8.115 1.00 0.00 H new ATOM 0 HB2 GLU A 37 2.357 5.013 8.141 1.00 0.00 H new ATOM 0 HB3 GLU A 37 2.701 6.033 6.758 1.00 0.00 H new ATOM 0 HG2 GLU A 37 2.215 8.041 8.089 1.00 0.00 H new ATOM 0 HG3 GLU A 37 1.795 7.045 9.469 1.00 0.00 H new ATOM 585 N ASN A 38 0.356 7.481 5.375 1.00 0.00 N ATOM 586 CA ASN A 38 0.142 8.806 4.839 1.00 0.00 C ATOM 587 C ASN A 38 -1.058 8.822 3.937 1.00 0.00 C ATOM 588 O ASN A 38 -1.376 9.834 3.304 1.00 0.00 O ATOM 589 CB ASN A 38 1.415 9.288 4.110 1.00 0.00 C ATOM 590 CG ASN A 38 1.391 10.753 3.666 1.00 0.00 C ATOM 591 OD1 ASN A 38 0.782 11.619 4.309 1.00 0.00 O ATOM 592 ND2 ASN A 38 2.041 11.041 2.571 1.00 0.00 N ATOM 0 H ASN A 38 0.656 6.782 4.696 1.00 0.00 H new ATOM 0 HA ASN A 38 -0.060 9.498 5.657 1.00 0.00 H new ATOM 0 HB2 ASN A 38 2.271 9.137 4.768 1.00 0.00 H new ATOM 0 HB3 ASN A 38 1.573 8.661 3.233 1.00 0.00 H new ATOM 0 HD21 ASN A 38 2.056 12.000 2.224 1.00 0.00 H new ATOM 0 HD22 ASN A 38 2.534 10.307 2.062 1.00 0.00 H new ATOM 599 N HIS A 39 -1.746 7.716 3.862 1.00 0.00 N ATOM 600 CA HIS A 39 -2.889 7.690 3.022 1.00 0.00 C ATOM 601 C HIS A 39 -4.060 8.394 3.720 1.00 0.00 C ATOM 602 O HIS A 39 -3.992 8.644 4.941 1.00 0.00 O ATOM 603 CB HIS A 39 -3.242 6.271 2.465 1.00 0.00 C ATOM 604 CG HIS A 39 -4.040 5.319 3.354 1.00 0.00 C ATOM 605 ND1 HIS A 39 -4.690 4.157 2.860 1.00 0.00 N ATOM 606 CD2 HIS A 39 -4.319 5.366 4.673 1.00 0.00 C ATOM 607 CE1 HIS A 39 -5.344 3.593 3.898 1.00 0.00 C ATOM 608 NE2 HIS A 39 -5.107 4.311 4.972 1.00 0.00 N ATOM 0 H HIS A 39 -1.537 6.850 4.359 1.00 0.00 H new ATOM 0 HA HIS A 39 -2.650 8.252 2.119 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -3.801 6.407 1.539 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -2.307 5.775 2.203 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -3.973 6.116 5.368 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -5.956 2.705 3.853 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -5.468 4.101 5.903 1.00 0.00 H new ATOM 616 N CYS A 40 -5.082 8.716 2.997 1.00 0.00 N ATOM 617 CA CYS A 40 -6.221 9.392 3.572 1.00 0.00 C ATOM 618 C CYS A 40 -7.039 8.458 4.478 1.00 0.00 C ATOM 619 O CYS A 40 -7.579 7.445 4.035 1.00 0.00 O ATOM 620 CB CYS A 40 -7.067 10.003 2.471 1.00 0.00 C ATOM 621 SG CYS A 40 -6.153 11.189 1.461 1.00 0.00 S ATOM 0 H CYS A 40 -5.161 8.524 1.998 1.00 0.00 H new ATOM 0 HA CYS A 40 -5.861 10.198 4.212 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -7.451 9.208 1.831 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -7.929 10.500 2.915 1.00 0.00 H new ATOM 0 HG CYS A 40 -6.935 11.669 0.540 1.00 0.00 H new ATOM 627 N ALA A 41 -7.049 8.775 5.758 1.00 0.00 N ATOM 628 CA ALA A 41 -7.792 8.025 6.742 1.00 0.00 C ATOM 629 C ALA A 41 -9.023 8.813 7.164 1.00 0.00 C ATOM 630 O ALA A 41 -8.927 9.997 7.511 1.00 0.00 O ATOM 631 CB ALA A 41 -6.918 7.719 7.944 1.00 0.00 C ATOM 0 H ALA A 41 -6.536 9.568 6.144 1.00 0.00 H new ATOM 0 HA ALA A 41 -8.111 7.079 6.303 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -7.493 7.153 8.677 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -6.056 7.132 7.627 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -6.577 8.652 8.393 1.00 0.00 H new ATOM 637 N GLY A 42 -10.170 8.188 7.082 1.00 0.00 N ATOM 638 CA GLY A 42 -11.424 8.817 7.459 1.00 0.00 C ATOM 639 C GLY A 42 -12.096 9.437 6.256 1.00 0.00 C ATOM 640 O GLY A 42 -13.327 9.451 6.143 1.00 0.00 O ATOM 0 H GLY A 42 -10.268 7.228 6.752 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -12.086 8.078 7.910 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -11.240 9.582 8.213 1.00 0.00 H new ATOM 644 N ALA A 43 -11.286 9.931 5.365 1.00 0.00 N ATOM 645 CA ALA A 43 -11.711 10.473 4.108 1.00 0.00 C ATOM 646 C ALA A 43 -11.062 9.635 3.047 1.00 0.00 C ATOM 647 O ALA A 43 -10.000 9.069 3.290 1.00 0.00 O ATOM 648 CB ALA A 43 -11.278 11.924 3.980 1.00 0.00 C ATOM 0 H ALA A 43 -10.276 9.969 5.499 1.00 0.00 H new ATOM 0 HA ALA A 43 -12.797 10.454 4.017 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -11.609 12.319 3.020 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -11.722 12.509 4.786 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -10.192 11.986 4.043 1.00 0.00 H new ATOM 654 N SER A 44 -11.674 9.498 1.919 1.00 0.00 N ATOM 655 CA SER A 44 -11.109 8.704 0.850 1.00 0.00 C ATOM 656 C SER A 44 -11.591 9.239 -0.494 1.00 0.00 C ATOM 657 O SER A 44 -12.521 8.660 -1.073 1.00 0.00 O ATOM 658 CB SER A 44 -11.501 7.216 1.025 1.00 0.00 C ATOM 659 OG SER A 44 -11.078 6.729 2.299 1.00 0.00 O ATOM 660 OXT SER A 44 -11.073 10.271 -0.954 1.00 0.00 O ATOM 0 H SER A 44 -12.574 9.925 1.701 1.00 0.00 H new ATOM 0 HA SER A 44 -10.022 8.773 0.883 1.00 0.00 H new ATOM 0 HB2 SER A 44 -12.581 7.106 0.928 1.00 0.00 H new ATOM 0 HB3 SER A 44 -11.047 6.620 0.233 1.00 0.00 H new ATOM 0 HG SER A 44 -11.715 7.015 2.987 1.00 0.00 H new TER 666 SER A 44 HETATM 667 ZN ZN A 101 -4.473 3.315 0.907 1.00 0.00 ZN